Gaussian 09 GINC-KIMIK2072 CBGUSER 000297977 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.19089999999989 0 1 AuxInfo=1/0/N:7,8,9,14,16,10,11,12,13,15,5,4,6,2,3,1/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:29SO1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s1s6;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11707.inp" -scrdir="/scratch/" chk=000297977.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 13 15 6 6 5 10 11 12 15 8 9 17 18 10 19 20 11 21 22 23 24 25 26 13 27 14 16 28 16 29 1.7457 1.7319 1.2206 1.2233 1.3405 1.502 1.499 1.3167 1.4367 1.534 1.5348 1.107 1.1074 1.5365 1.1064 1.1088 1.5357 1.1081 1.1064 1.1125 1.1136 1.1103 1.1136 1.4453 1.0983 1.3789 1.425 1.0847 1.3781 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 13 5 5 10 4 2 2 3 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 4 4 4 8 8 23 4 4 4 9 9 25 5 5 13 1 1 12 13 13 16 1 1 6 14 14 15 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 10 11 11 12 3 15 15 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 27 27 12 14 14 16 28 28 6 16 16 15 29 29 91.8451 112.2974 122.8042 112.5817 123.4765 125.0756 118.6422 116.2822 111.1957 109.8418 109.9656 109.8451 109.9396 105.9178 111.4442 110.2409 109.885 109.6193 109.6354 105.8624 110.8648 109.8683 110.2276 110.0183 109.7956 105.9512 112.0943 106.4448 109.4233 111.0119 110.6146 107.0441 112.0246 110.1149 106.6758 111.0455 110.5766 106.1507 117.6283 125.5853 116.786 118.7016 110.598 130.7001 113.4899 123.5083 123.0018 118.9097 111.7339 129.3564 112.333 123.5882 124.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 15 15 13 13 10 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 2 2 3 3 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 27 27 1 1 12 12 13 13 28 28 1 1 6 6 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 13 13 15 15 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 12 14 6 16 12 12 8 23 24 8 23 24 9 25 26 9 25 26 13 27 1 16 1 16 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 1 14 1 14 16 28 16 28 15 29 15 29 14 29 14 29 -179.7893 0.0376 179.9535 -0.0584 159.2835 19.9867 -89.8455 148.6003 33.2512 53.7375 -67.8167 176.8343 84.5312 -39.5728 -154.341 -54.6643 -178.7683 66.4635 170.8857 -8.8869 -179.9993 0.015 -0.0356 179.9787 53.7282 175.6878 -68.0064 175.5328 -62.5077 53.7981 -68.2801 53.6795 169.9853 -54.3573 67.4638 -176.1401 -176.1599 -54.3388 62.0573 67.6662 -170.5128 -54.1167 -53.1776 65.7179 -175.5998 -175.4959 -56.6004 62.0819 68.7017 -172.4028 -53.7205 54.7638 178.3466 -64.0852 -66.9695 56.6134 174.1815 176.7993 -59.6178 57.9503 174.0656 -5.7207 -6.1415 174.0722 -0.0086 179.9279 179.7912 -0.2723 -0.0357 179.9594 -179.9725 0.0226 0.0637 -179.9314 -179.9498 0.0551 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 169 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 6836 LenP2D= 22232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.55D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00156 0.00459 0.00528 0.00624 0.01206 0.01428 0.01689 0.01787 0.02013 0.02116 0.02133 0.02173 0.02240 0.02621 0.02805 0.03319 0.04032 0.04298 0.04354 0.04395 0.04824 0.05028 0.05552 0.05768 0.06118 0.06838 0.07835 0.07975 0.08163 0.08308 0.09179 0.09321 0.09657 0.09941 0.11995 0.12775 0.15324 0.16026 0.16145 0.16437 0.16702 0.21576 0.22203 0.22372 0.22797 0.23602 0.24627 0.24920 0.25060 0.25391 0.27586 0.28177 0.28216 0.28818 0.29386 0.31106 0.31546 0.32143 0.32248 0.32343 0.32648 0.32753 0.32809 0.32896 0.32931 0.32970 0.33077 0.33327 0.33789 0.35212 0.35453 0.37024 0.37334 0.39299 0.40834 0.46039 0.53757 0.57500 0.66943 0.74420 0.94555 RFO step: Lambda=-3.78729174D-07. 1 2 3 0.00180835 0.00000271 0.00000000 0.00000255 0.00000215 0.00000215 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 3.43053 3.40981 2.45891 2.46439 2.56680 2.80184 2.80511 2.52285 2.69730 2.92003 2.91843 2.08843 2.09687 2.91081 2.08972 2.09228 2.92094 2.09191 2.09012 2.10400 2.08165 2.08636 2.10431 2.72687 2.08088 2.66410 2.68389 2.06170 2.63992 2.06220 1.55303 1.99077 2.17139 2.05846 2.13393 2.17123 2.05698 2.05498 1.91385 1.92948 1.91364 1.92185 1.91774 1.86682 1.92991 1.93598 1.91304 1.89705 1.91141 1.87551 1.95545 1.90600 1.93656 1.90004 1.89112 1.87249 1.94922 1.90510 1.86064 1.90872 1.95763 1.88040 1.94312 1.90056 1.91140 1.90139 1.92799 1.87799 2.06604 2.16807 2.04908 2.07604 1.94348 2.26366 1.98847 2.12067 2.17405 2.09471 1.96854 2.21994 1.97126 2.18406 2.12786 3.13710 -0.00168 3.14035 0.00089 -2.88432 -0.12482 -2.63892 1.53154 -0.49504 0.85833 -1.25439 3.00221 2.71390 0.61720 -1.43203 -0.82333 -2.92002 1.31394 -3.08755 0.05631 -3.14100 -0.00187 0.00052 3.13965 1.00570 3.11171 -1.10323 3.12791 -1.04926 1.01898 -1.10128 1.00473 3.07297 -0.98662 1.11982 -3.10287 -3.11340 -1.00696 1.05354 1.11788 -3.05887 -0.99837 -0.92585 1.18477 -3.01340 -3.05490 -0.94429 1.14073 1.18405 -2.98852 -0.90350 0.87202 2.96823 -1.25565 -1.23787 0.85834 2.91765 3.01425 -1.17273 0.88658 -3.13010 0.00809 0.00938 -3.13562 0.00212 -3.13878 -3.13627 0.00602 -0.00147 3.14073 3.13941 -0.00158 0.00012 3.14113 -3.13916 0.00185 -0.00012 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00013 -0.00008 -0.00013 0.00006 -0.00003 -0.00003 -0.00001 0.00000 0.00016 -0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00013 -0.00002 0.00000 0.00009 0.00001 0.00003 -0.00002 -0.00001 0.00003 0.00008 0.00002 -0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00001 0.00001 -0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00001 0.00003 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00002 0.00003 -0.00003 0.00003 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00005 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00007 0.00007 0.00000 0.00001 0.00000 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00006 0.00003 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00005 -0.00004 -0.00016 -0.00011 -0.00024 -0.00019 0.00001 0.00008 0.00032 -0.00011 -0.00024 0.00007 -0.00003 -0.00010 -0.00006 0.00002 0.00017 -0.00003 0.00005 -0.00005 0.00008 0.00004 -0.00001 0.00002 -0.00004 0.00011 0.00000 0.00000 0.00007 0.00000 0.00001 0.00004 -0.00050 0.00048 0.00007 0.00010 -0.00008 -0.00001 0.00032 -0.00026 0.00030 -0.00037 0.00027 -0.00028 0.00012 -0.00025 -0.00004 -0.00006 0.00013 0.00010 0.00003 -0.00002 -0.00014 0.00000 0.00015 -0.00001 -0.00001 -0.00005 -0.00007 0.00024 0.00002 -0.00016 -0.00006 -0.00037 0.00052 0.00012 -0.00027 0.00006 -0.00004 -0.00011 0.00015 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00004 0.00006 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0.00009 -0.00030 0.00011 -0.00005 -0.00002 0.00013 -0.00027 0.00009 0.00011 0.00009 0.00005 -0.00026 -0.00004 0.00004 0.00000 0.00041 -0.00005 -0.00009 -0.00020 -0.00005 0.00011 0.00003 -0.00021 -0.00012 0.00007 0.00013 0.00009 0.00009 -0.00019 -0.00012 0.00003 0.00009 -0.00004 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 0.00006 -0.00007 0.00012 -0.00009 0.00016 0.00009 0.00128 0.00159 -0.00037 -0.00053 -0.00065 -0.00062 -0.00078 -0.00090 0.00076 0.00082 0.00077 0.00092 0.00099 0.00094 -0.00004 0.00163 0.00011 0.00020 0.00013 0.00022 0.00005 0.00025 0.00033 0.00003 0.00023 0.00031 -0.00035 -0.00015 -0.00007 0.00034 0.00014 0.00028 0.00056 0.00037 0.00051 0.00085 0.00066 0.00080 0.00023 0.00068 0.00043 0.00013 0.00059 0.00033 0.00010 0.00056 0.00030 -0.00084 -0.00081 -0.00070 -0.00084 -0.00082 -0.00070 -0.00073 -0.00071 -0.00059 0.00082 0.00108 -0.00074 -0.00048 0.00007 0.00007 -0.00017 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00007 -0.00008 -0.00015 -0.00015 -0.00026 -0.00002 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0.00120 0.00100 0.00103 0.00189 0.00169 0.00172 0.00085 0.00140 0.00112 0.00102 0.00157 0.00129 0.00083 0.00139 0.00111 -0.00145 -0.00184 -0.00174 -0.00144 -0.00184 -0.00174 -0.00139 -0.00179 -0.00169 -0.00006 0.00001 -0.00058 -0.00052 -0.00023 -0.00002 -0.00029 -0.00008 -0.00017 0.00023 -0.00039 0.00001 0.00050 0.00012 0.00008 -0.00030 3.43027 3.40979 2.45878 2.46432 2.56667 2.80183 2.80506 2.52293 2.69772 2.91972 2.91801 2.08864 2.09676 2.91065 2.08970 2.09224 2.92151 2.09187 2.09011 2.10393 2.08171 2.08636 2.10425 2.72682 2.08086 2.66431 2.68388 2.06169 2.64000 2.06222 1.55308 1.99043 2.17102 2.05930 2.13422 2.17139 2.05686 2.05494 1.91438 1.92892 1.91421 1.92151 1.91810 1.86625 1.93015 1.93569 1.91298 1.89711 1.91127 1.87569 1.95560 1.90607 1.93647 1.89977 1.89123 1.87253 1.94922 1.90546 1.86052 1.90887 1.95745 1.88019 1.94318 1.90021 1.91170 1.90139 1.92779 1.87817 2.06609 2.16805 2.04904 2.07590 1.94352 2.26376 1.98840 2.12073 2.17406 2.09469 1.96852 2.21997 1.97126 2.18408 2.12785 3.13757 -0.00126 3.14021 0.00037 -2.88261 -0.12255 -2.63987 1.53017 -0.49628 0.85712 -1.25603 3.00070 2.71506 0.61856 -1.43087 -0.82182 -2.91833 1.31544 -3.08612 0.05830 -3.14089 -0.00132 0.00075 3.14032 1.00550 3.11156 -1.10336 3.12727 -1.04986 1.01840 -1.10262 1.00344 3.07170 -0.98599 1.12024 -3.10242 -3.11220 -1.00596 1.05456 1.11977 -3.05718 -0.99666 -0.92500 1.18616 -3.01228 -3.05389 -0.94272 1.14202 1.18488 -2.98713 -0.90239 0.87057 2.96638 -1.25739 -1.23931 0.85650 2.91591 3.01286 -1.17452 0.88489 -3.13016 0.00809 0.00880 -3.13614 0.00189 -3.13880 -3.13656 0.00594 -0.00164 3.14096 3.13902 -0.00157 0.00062 3.14125 -3.13908 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000033 0.009312 0.001808 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.578480e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 3 4 4 4 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 13 15 6 6 5 10 11 12 15 8 9 17 18 10 19 20 11 21 22 23 24 25 26 13 27 14 16 28 16 29 1.8154 1.8044 1.3012 1.3041 1.3583 1.4827 1.4844 1.335 1.4273 1.5452 1.5444 1.1052 1.1096 1.5403 1.1058 1.1072 1.5457 1.107 1.106 1.1134 1.1016 1.1041 1.1136 1.443 1.1012 1.4098 1.4203 1.091 1.397 1.0913 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 13 5 5 10 4 2 2 3 8 8 8 9 9 17 7 7 7 10 10 19 7 7 7 11 11 21 4 4 4 8 8 23 4 4 4 9 9 25 5 5 13 1 1 12 13 13 16 1 1 6 14 14 15 1 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 15 10 11 11 12 3 15 15 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 8 23 24 23 24 24 9 25 26 25 26 26 13 27 27 12 14 14 16 28 28 6 16 16 15 29 29 88.9819 114.0627 124.4112 117.941 122.265 124.4021 117.8563 117.7417 109.6556 110.5509 109.6433 110.114 109.8783 106.9609 110.5759 110.9234 109.6089 108.693 109.5158 107.4586 112.0392 109.2058 110.9569 108.8642 108.3532 107.286 111.6823 109.1544 106.6067 109.3618 112.1637 107.739 111.3324 108.894 109.515 108.9418 110.4658 107.6008 118.3752 124.2211 117.4035 118.9481 111.3532 129.6984 113.9308 121.5054 124.5638 120.0182 112.7888 127.1929 112.9452 125.1373 121.9175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 15 15 13 13 10 11 5 5 5 11 11 11 5 5 5 10 10 10 4 4 2 2 3 3 9 9 9 17 17 17 18 18 18 8 8 8 17 17 17 18 18 18 7 7 7 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 5 5 27 27 1 1 12 12 13 13 28 28 1 1 6 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 13 13 15 15 5 5 10 10 10 10 10 10 11 11 11 11 11 11 12 12 15 15 15 15 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 12 14 6 16 12 12 8 23 24 8 23 24 9 25 26 9 25 26 13 27 1 16 1 16 10 19 20 10 19 20 10 19 20 11 21 22 11 21 22 11 21 22 4 23 24 4 23 24 4 23 24 4 25 26 4 25 26 4 25 26 1 14 1 14 16 28 16 28 15 29 15 29 14 29 14 179.7425 -0.0961 179.929 0.0509 -165.2595 -7.1519 -151.199 87.751 -28.3636 49.1785 -71.8714 172.0139 155.4947 35.3627 -82.0491 -47.1731 -167.3051 75.2831 -176.9037 3.2263 -179.966 -0.1071 0.03 179.8889 57.6223 178.2881 -63.2106 179.2159 -60.1184 58.383 -63.099 57.5667 176.0681 -56.5292 64.1608 -177.7814 -178.3846 -57.6947 60.3631 64.0497 -175.2604 -57.2025 -53.0473 67.882 -172.6551 -175.033 -54.1037 65.3591 67.8411 -171.2296 -51.7668 49.9631 170.0668 -71.9434 -70.9247 49.179 167.1688 172.7039 -67.1924 50.7974 -179.3414 0.4633 0.5375 -179.6579 0.1215 -179.8389 -179.695 0.3447 -0.084 179.9505 179.8749 -0.0906 0.0068 179.9735 -179.8607 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.19089999999989 AuxInfo=1/0/N:7,8,9,14,16,10,11,12,13,15,5,4,6,2,3,1/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:29SO1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s1s6;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.855895 0.000000 2.846657 2.168461 0.000000 5.089692 8.363311 7.917097 0.000000 3.954173 7.053450 6.725877 1.340476 0.000000 2.733010 1.220555 1.223289 7.520779 6.249877 0.000000 7.061008 10.428691 9.805117 2.946404 3.849916 9.540958 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10.214258 3.945508 4.679614 9.989481 1.107014 2.175215 2.175901 3.493886 3.487790 5.309600 6.489136 7.205392 8.726708 8.449019 0.000000 7.902178 11.331460 10.694936 3.387359 4.516645 10.435517 1.107357 2.177057 2.177367 2.854281 2.838316 5.325784 6.663775 7.383727 9.094684 8.741500 1.767520 0.000000 7.767700 10.617587 10.435247 3.468472 4.154276 9.927002 2.179884 1.106438 3.492455 2.174083 3.937443 5.264554 6.273329 6.555110 8.548695 7.888357 2.533740 2.479468 0.000000 6.214663 9.057283 8.803958 2.844724 3.060018 8.335214 2.177118 1.108816 2.845844 2.176065 3.395954 3.948506 4.834630 5.193791 7.001934 6.452596 2.473660 3.090113 1.767580 0.000000 5.278021 8.815645 7.924838 2.831815 3.150331 7.824261 2.176990 2.840817 1.108072 3.387062 2.179732 3.251560 4.443705 5.444453 6.619398 6.590062 2.477122 3.090160 3.853771 2.707663 0.000000 6.575006 10.294753 9.246280 3.466550 4.273748 9.245412 2.180352 3.492426 1.106428 3.948760 2.175648 4.449215 5.802958 6.883149 8.054955 8.077487 2.531279 2.482211 4.333642 3.855709 1.768011 0.000000 7.141453 10.186253 9.936983 2.107044 3.216162 9.444495 2.851099 2.196409 3.376487 1.112486 2.768235 4.407416 5.571571 5.945894 8.016761 7.370676 3.867557 2.722310 2.508951 3.105802 4.078982 4.193608 0.000000 6.305716 8.915917 8.952763 2.146737 2.476147 8.306159 3.505691 2.192197 3.952636 1.113596 3.451610 3.788730 4.606803 4.654332 6.874848 6.043816 4.341674 3.873679 2.538833 2.486799 4.207594 4.998125 1.789960 0.000000 4.852338 8.600672 7.621884 2.150482 2.709672 7.557394 3.501031 3.960212 2.194508 3.455616 1.110328 2.619397 4.015665 5.157979 6.325562 6.347277 4.343588 3.848824 4.997634 4.241819 2.514720 2.529527 3.762133 4.282714 0.000000 6.421397 10.020046 9.244304 2.108320 3.324153 9.056865 2.820630 3.347907 2.191002 2.759920 1.113572 3.861218 5.287673 6.188470 7.738314 7.520283 3.839333 2.679443 4.153144 4.067216 3.106425 2.513364 2.564320 3.764781 1.777844 0.000000 2.835762 6.598980 5.636551 2.708996 2.150120 5.543393 4.602034 4.612810 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74105 1.22733 0.97815 1.00576 1.10037 0.82666 1.79145 1.80025 1.80556 0.21112 0.20939 0.20922 0.62070 0.73946 0.79778 0.28788 0.51108 0.77777 1.13260 0.85894 0.98125 0.90685 1.13570 1.16208 1.05325 0.30305 0.31938 0.34457 1.13259 0.85895 0.98004 0.90953 1.34894 0.92662 1.07720 0.43002 0.17936 0.36549 1.15937 0.83090 0.84247 0.71921 0.89646 0.98738 1.12537 0.02756 0.13404 0.33076 1.15979 0.83024 0.89567 0.73824 0.87697 1.14357 0.88558 -0.06132 0.24918 0.25287 1.15945 0.83058 0.89854 0.53604 1.01613 0.98143 1.00232 0.15172 0.06492 0.26486 1.17427 0.81429 0.72334 0.61854 0.88596 0.86591 0.91454 0.13326 0.07209 0.19715 1.17427 0.81429 0.72509 0.61027 0.91108 0.88129 0.87892 0.16852 0.09490 0.12505 1.17426 0.81429 0.72440 0.61209 0.89620 0.89766 0.87715 0.13351 0.14617 0.10093 1.17435 0.81418 0.73650 0.62806 0.86860 0.86942 0.88395 0.13945 0.14241 0.12890 1.17431 0.81423 0.73226 0.64552 0.92028 0.80457 0.91115 0.19347 0.10706 0.13309 1.17422 0.81423 0.75253 0.47417 0.87536 0.91245 0.85939 -0.04264 0.21114 0.24141 1.17437 0.81386 0.75723 0.61203 0.90240 0.88783 0.82603 -0.07578 -0.05534 0.25902 1.17431 0.81412 0.75088 0.51083 0.90285 0.92904 0.81045 0.10078 0.08376 0.20126 1.17424 0.81408 0.76078 0.48419 0.80140 0.91577 0.92152 0.00168 0.01012 0.26661 1.17438 0.81412 0.75766 0.48698 0.92038 0.92322 0.77753 0.09288 0.08426 0.20328 0.51421 0.25823 0.51356 0.28739 0.51234 0.27465 0.51094 0.26717 0.51217 0.26371 0.51211 0.27296 0.51213 0.28061 0.50722 0.24809 0.51295 0.26546 0.50949 0.25931 0.51499 0.26854 0.51139 0.20129 0.50862 0.20409 10.2196 0.8163 0.7863 10.2822 -116.4710 -99.3997 -101.3140 -9.7423 -2.2538 -3.0439 -10.7427 6.3285 4.4142 -9.7423 -2.2538 -3.0439 271.4224 43.5325 -23.1115 13.7487 42.3626 24.6841 -3.7032 2.3435 -7.9839 -4.1170 -8006.7343 -731.1734 -375.5843 -212.6794 -325.6027 -150.3826 19.3800 -188.6911 30.9270 -1352.5126 -1231.5976 -187.9318 2.2708 -57.6207 -34.3409 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.19089999999989 AuxInfo=1/0/N:7,8,9,14,16,10,11,12,13,15,5,4,6,2,3,1/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:29SO1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s1s6;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.998903 0.000000 2.965307 2.304615 0.000000 5.170865 8.445846 8.098636 0.000000 4.046436 7.111218 6.897523 1.358294 0.000000 2.805366 1.301197 1.304096 7.593825 6.305365 0.000000 7.928553 11.358450 10.890712 2.918523 4.272077 10.473624 0.000000 7.642654 10.707313 10.542071 2.501696 3.672515 9.957076 1.545215 0.000000 6.918975 10.569589 9.867026 2.502384 3.766324 9.584678 1.544365 2.525499 0.000000 6.410939 9.353064 9.265005 1.482668 2.384438 8.630980 2.536399 1.540334 2.956348 0.000000 5.503095 9.172289 8.463352 1.484398 2.515409 8.174523 2.562365 2.976916 1.545693 2.542486 0.000000 2.813113 6.262994 5.745308 2.358679 1.335035 5.309037 5.174280 4.837439 4.336004 3.636163 2.915127 0.000000 1.815359 4.832049 4.523453 3.658338 2.386553 3.935686 6.548862 6.048797 5.760913 4.751214 4.357432 1.442999 0.000000 2.673338 4.273955 4.667492 4.335835 2.979330 3.727386 7.239400 6.465705 6.673036 5.103850 5.346328 2.582351 1.409778 0.000000 1.804394 2.337963 2.338997 6.190236 4.887795 1.427350 9.085138 8.535862 8.251770 7.206275 6.844350 3.945167 2.536724 2.348546 0.000000 2.675839 2.880064 3.664333 5.727111 4.370735 2.529746 8.639920 7.883941 8.006777 6.521247 6.649533 3.775527 2.372542 1.420256 1.396983 0.000000 8.904809 12.348770 11.862924 3.939876 5.284572 11.461712 1.105150 2.192711 2.186387 3.501133 3.517709 6.175243 7.548836 8.231688 10.078031 9.631250 0.000000 8.166170 11.610560 11.116276 3.286189 4.586409 10.717692 1.109615 2.184423 2.186703 2.803121 2.844561 5.451450 6.820876 7.525206 9.339608 8.913714 1.779907 0.000000 8.535592 11.422692 11.397210 3.440504 4.502366 10.744167 2.197957 1.105835 3.497845 2.165027 3.985988 5.740677 6.876368 7.150249 9.316927 8.561351 2.548072 2.520279 0.000000 7.699918 10.672690 10.548851 2.818583 3.850679 9.948079 2.182168 1.107185 2.787652 2.176682 3.362871 4.975735 6.116520 6.484242 8.541908 7.873742 2.517706 3.098038 1.784205 0.000000 6.980682 10.549794 9.874283 2.834369 3.959899 9.584147 2.176069 2.789423 1.106990 3.366920 2.172800 4.494600 5.843017 6.714873 8.269300 8.018720 2.499551 3.095306 3.805019 2.593733 0.000000 7.388217 11.194255 10.295838 3.437668 4.630056 10.137663 2.197791 3.498341 1.106045 3.957279 2.165439 4.996435 6.430603 7.467539 8.859146 8.751453 2.542856 2.521461 4.360950 3.808285 1.782244 0.000000 6.700905 9.613512 9.517617 2.126320 2.882837 8.896510 2.840199 2.179316 3.429174 1.113390 2.904661 4.020801 5.096764 5.444968 7.492812 6.824630 3.838629 2.653186 2.456725 3.091043 4.100196 4.254624 0.000000 6.378999 8.926035 9.097178 2.084543 2.424284 8.332241 3.507959 2.205971 3.921202 1.101564 3.433793 3.758994 4.606433 4.657991 6.910542 6.049639 4.363972 3.841487 2.566028 2.494258 4.134764 4.970813 1.788979 0.000000 4.867042 8.684675 7.782070 2.117487 2.692081 7.612421 3.500410 3.915240 2.171636 3.451204 1.104052 2.606744 3.992368 5.153867 6.352018 6.345386 4.332002 3.871276 4.976218 4.085784 2.423690 2.532920 3.902367 4.183843 0.000000 5.678089 9.370307 8.590559 2.132554 2.986190 8.351958 2.921439 3.507904 2.198364 2.937163 1.113553 3.261568 4.645969 5.664553 7.057094 6.922323 3.909618 2.764584 4.354416 4.145844 3.094275 2.453462 2.868582 3.893727 1.789538 0.000000 2.893731 6.734881 5.837124 2.690588 2.156010 5.643532 5.147767 5.136639 4.064053 4.120017 2.640310 1.101157 2.181158 3.518134 4.401260 4.538094 6.107474 5.392389 6.117600 5.305001 4.261869 4.509753 4.455684 4.483695 2.013063 2.898898 0.000000 3.720705 5.088218 5.720030 4.070043 2.790618 4.708650 6.865373 5.906062 6.513700 4.548351 5.300336 2.907214 2.187531 1.091003 3.383764 2.228352 7.834587 7.165263 6.476098 5.916110 6.555719 7.410262 4.909250 3.920983 5.307757 5.664673 3.977884 0.000000 3.721728 2.677290 4.123165 6.546740 5.196030 2.844588 9.428548 8.550849 8.898559 7.186562 7.578770 4.763610 3.409119 2.234286 2.180463 1.091271 10.408214 9.705746 9.143364 8.514000 8.890742 9.695006 7.476819 6.586732 7.340445 7.861192 5.588885 2.667282 0.000000 1.8693577 0.1520279 0.1418691 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 185 185 185 185 185 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 6692 LenP2D= 21645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.68D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1100.03970912869 -1100.19851456891 -0.158805440227 -1100.34191947431 -0.143404905399 -1098.80587469201 1.536044782302 -1100.27293465879 -1.467059966776 -1100.48668892106 -0.213754262273 -1100.49052284166 -0.003833920599 -1100.49184736898 -0.001324527326 -1100.49224660558 -0.000399236599 -1100.49232326835 -0.000076662767 -1100.49232550251 -0.000002234160 -1100.49254813120 -0.000222628695 -1100.49254593580 0.000002195406 -1100.49254855159 -0.000002615794 -1100.49254846236 0.000000089235 -1100.49254859750 -0.000000135145 -1100.49254861622 -0.000000018716 -1100.49254861772 -0.000000001497 -1100.49254861779 -0.000000000071 -1100.49254861775 0.000000000041 -1100.49254861776 -0.000000000017 -1100.49254862 21 1.097190331344e+03 -4.910051868461e+03 1.549557369323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.02069355e+00 3.21151451e-01 3.09354738e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003095018 -0.050178987 0.011233565 -0.066491169 0.070003228 -0.029461931 -0.017902129 -0.101613512 0.016790795 0.024783466 -0.001619573 -0.011038015 -0.013572115 0.011030925 -0.001006273 0.068973231 0.027561490 0.010320708 0.006825690 -0.003385719 -0.005752372 0.000470782 0.002523266 -0.006297028 -0.000941166 -0.006972510 -0.003503958 -0.000526767 0.010242065 0.012503125 -0.001478742 -0.000832978 0.014578588 -0.009441185 -0.003111070 -0.002225300 0.020734695 -0.004935846 0.004220466 -0.010413880 0.024684999 -0.007761983 -0.007798829 0.011498079 -0.004138254 0.003624961 0.016372356 -0.003036799 -0.000090601 -0.000049174 0.000219616 0.000146381 0.000702676 0.002164059 0.000305525 0.001189508 0.001427578 -0.001378898 -0.000356486 0.001638092 -0.000736465 0.001489912 0.000120279 -0.000116940 0.000079956 0.001796900 0.000443414 -0.001652140 -0.003534447 -0.001238287 -0.008713259 0.003572618 0.002047633 0.004284805 -0.001058780 -0.002021668 -0.000180888 -0.004032126 0.002145463 -0.001761109 0.002601899 0.003686531 0.002350376 0.000572702 -0.003133950 0.001349610 -0.000913724 0.101613512 0.019530756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1100.51747334017 -1100.51753290452 -0.000059564344 -1100.51753086258 0.000002041932 -1100.51753314481 -0.000002282227 -1100.51748694337 0.000046201445 -1100.51748504718 0.000001896188 -1100.51748725316 -0.000002205978 -1100.51748718656 0.000000066591 -1100.51748731719 -0.000000130625 -1100.51748731945 -0.000000002262 -1100.51748731980 -0.000000000351 -1100.51748731986 -0.000000000053 -1100.51748731986 -0.000000000005 -1100.51748732 13 1.096244955050e+03 -4.844686760712e+03 1.517551490067e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=182739254. IVT= 133844 IEndB= 133844 NGot= 402653184 MDV= 223621271 LenX= 223621271 LenY= 223583194 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.137665 -18.775381 -18.775331 -14.192409 -14.079244 -14.058298 -9.977819 -9.964709 -9.961479 -9.953586 -9.952032 -9.936125 -9.925807 -9.924845 -9.920096 -9.919952 -7.738757 -5.760847 -5.756126 -5.749834 -1.082376 -0.960451 -0.926425 -0.834603 -0.809154 -0.748183 -0.724513 -0.719825 -0.696919 -0.658620 -0.613420 -0.597406 -0.570250 -0.533088 -0.512291 -0.501780 -0.479785 -0.470818 -0.449026 -0.447398 -0.441868 -0.428423 -0.424013 -0.418511 -0.410171 -0.400808 -0.381540 -0.368142 -0.364862 -0.361544 -0.337384 -0.336197 -0.327904 -0.312905 -0.311647 -0.309826 -0.255182 -0.248521 -0.245876 -0.239273 -0.236439 -0.216515 -0.189966 -0.125222 -0.076445 -0.023407 -0.014157 0.026894 0.033725 0.059722 0.061829 0.075416 0.080985 0.087151 0.091038 0.101306 0.114026 0.118410 0.126475 0.129170 0.140202 0.143569 0.148525 0.159060 0.169213 0.177622 0.178442 0.188418 0.189040 0.197326 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22.047667 22.046828 15.954075 15.954609 15.957986 15.954506 15.957926 15.955080 15.957743 15.955007 15.958139 15.957849 18.392810 17.454506 17.460657 17.471448 2.467618 2.004329 2.800236 1.733698 1.743553 1.643640 1.783510 1.603873 1.994401 1.893188 1.722683 1.588863 1.577295 1.449241 1.281763 1.658269 2.294170 1.308072 1.662958 1.448921 1.155301 1.237508 1.925246 1.862125 1.141586 1.353053 1.416852 1.324119 1.304582 1.546374 1.154581 1.301196 1.948367 1.351974 1.329441 1.195911 1.442865 1.869775 1.883969 2.219533 2.390189 2.565235 1.727947 2.300089 2.013925 2.068028 1.916001 2.852119 1.639598 1.746182 1.225836 1.214426 1.087028 1.509979 2.200415 1.239931 1.365108 2.072536 1.167293 1.537597 1.676622 1.640104 1.439411 1.313016 1.325201 1.439576 1.788120 1.360277 1.322522 1.231890 1.433455 1.671138 2.346049 1.958890 1.611738 1.414755 1.554087 1.652258 1.367958 1.326683 1.832557 1.610875 1.914704 1.654693 1.701312 1.716855 1.288518 1.514113 1.821076 2.182599 1.767422 2.045472 1.930652 2.276893 2.165948 2.127726 2.251473 2.186365 2.206628 2.168909 2.892344 2.376115 2.449607 2.450383 2.474448 2.490682 2.277215 2.350039 2.294723 2.229718 2.281440 2.552204 2.355157 2.144206 2.258124 2.168051 2.685826 2.342271 2.353280 2.336714 2.152745 2.430928 2.786419 2.408434 2.632363 2.765394 2.822695 2.910763 2.868977 2.887628 2.870512 3.074186 3.062235 2.914524 2.893770 2.757777 2.707122 2.737491 2.644936 2.613012 2.802392 2.723075 2.769734 2.646876 2.722772 3.065524 2.655383 3.175663 3.823685 3.366438 2.880992 4.488022 4.474245 5.361454 13.835885 13.884569 13.868995 29.850586 57.408124 57.409637 57.414179 57.411428 57.403872 57.398529 57.384029 57.374634 57.392894 57.387407 80.066373 80.096999 80.043855 105.852062 105.839263 495.398591 1.096244955050D+03 PT4694.400S 2018-04-21T03:20:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.359037 -0.197672 -0.208742 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54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.13767 -18.77538 -18.77533 -14.19241 -14.07924 -14.05830 -9.97782 -9.96471 -9.96148 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 0.74109 1.22726 0.97913 1.00533 1.10428 0.85298 1.78964 1.79904 1.80575 0.21162 0.21004 0.20943 0.59360 0.71687 0.79629 0.29183 0.56248 0.79167 1.13277 0.85884 0.98989 0.93305 1.15569 1.05690 1.07058 0.35219 0.30987 0.37471 1.13277 0.85883 0.98976 0.93494 1.33160 0.91306 1.03666 0.44751 0.23409 0.36161 1.15927 0.83104 0.82982 0.71993 0.89482 0.97451 1.16090 0.04362 0.11436 0.35721 1.15986 0.83018 0.89798 0.76595 0.85617 1.13231 0.88741 -0.08109 0.26457 0.27398 1.15961 0.83054 0.88962 0.63394 0.98950 0.95518 0.97938 0.13580 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0.50803 0.20865 0.50506 0.20446 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.311662 -0.234496 -0.240841 -0.085480 0.012674 0.074123 -0.403282 -0.380576 -0.388899 -0.363873 -0.377904 -0.249520 -0.097651 -0.259971 -0.081180 -0.219144 0.229291 0.200085 0.210130 0.212557 0.214553 0.212065 0.212272 0.250028 0.223902 0.229733 0.215945 0.283321 0.290476 0.00000 4.78256538e+00 1.62011343e-01 -5.26338695e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.1561 0.4118 -0.1338 12.1638 -127.4720 -97.7450 -101.7768 -7.2698 5.8567 -1.2506 -18.4741 11.2529 7.2211 -7.2698 5.8567 -1.2506 410.2709 28.5042 -42.3361 25.3925 26.7968 -32.6599 9.0954 7.1063 -19.5155 -8.3977 -9772.8638 -686.8888 -250.3663 -49.6092 225.0696 -10.0084 85.1101 130.8496 102.6650 -1533.4945 -1422.5866 -159.0978 68.8205 66.0243 -0.9098 0 -1100.5174873 7.716E-9 6.859E-5 -13.7350158,8.3662758,5.36874,-5.4049537,4.3542957,-0.9297845 C01 [X(C10H13N3O2S1)] 4.7825654 0.1620113 -0.0526339 @ 0.000097652 0.000103562 0.000002817 0.000025306 0.000007523 -0.000004336 -0.000002090 0.000006620 0.000012106 0.000098385 -0.000007846 -0.000078875 0.000013222 -0.000038643 0.000043414 -0.000143292 -0.000021949 0.000012841 -0.000310716 0.000039745 0.000027595 0.000026889 -0.000073618 0.000017987 0.000300075 0.000036013 -0.000037272 0.000005271 0.000033540 0.000051005 -0.000206384 0.000001687 0.000064639 -0.000035245 0.000013507 -0.000015995 -0.000046657 -0.000178017 0.000038399 -0.000040544 0.000109227 -0.000058245 0.000068469 -0.000053049 -0.000034060 0.000078168 0.000083483 0.000016231 0.000059021 -0.000011474 -0.000016540 0.000081113 -0.000056534 -0.000034103 0.000002651 -0.000017475 0.000013412 -0.000014742 -0.000016477 0.000001118 -0.000023402 -0.000011819 0.000017899 -0.000006463 0.000004397 0.000014401 0.000000791 0.000012138 -0.000040868 0.000000480 -0.000006018 -0.000015439 -0.000016503 0.000017577 0.000002184 0.000009979 -0.000010022 -0.000011781 -0.000010562 0.000013854 0.000041313 -0.000009654 0.000011348 -0.000012044 -0.000001220 0.000008721 -0.000017801 226.19089999999989 AuxInfo=1/0/N:7,8,9,14,16,10,11,12,13,15,5,4,6,2,3,1/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:29SO1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s1s6;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000297977 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H13N3O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.19089999999989 0 1 AuxInfo=1/0/N:7,8,9,14,16,10,11,12,13,15,5,4,6,2,3,1/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:29SO1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s1s6;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12773.inp" -scrdir="/scratch/" chk=000297977-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297977 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 32 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000440 0.000097 0.099590 0.031903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.516753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.3728017305 194 448 194 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.19089999999989 AuxInfo=1/0/N:7,8,9,14,16,10,11,12,13,15,5,4,6,2,3,1/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:29SO1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s1s6;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.998903 0.000000 2.965307 2.304615 0.000000 5.170866 8.445847 8.098636 0.000000 4.046436 7.111218 6.897523 1.358295 0.000000 2.805366 1.301197 1.304096 7.593825 6.305365 0.000000 7.928554 11.358451 10.890712 2.918523 4.272077 10.473625 0.000000 7.642655 10.707314 10.542072 2.501696 3.672516 9.957076 1.545216 0.000000 6.918975 10.569589 9.867026 2.502384 3.766324 9.584678 1.544365 2.525499 0.000000 6.410939 9.353065 9.265006 1.482668 2.384439 8.630981 2.536399 1.540334 2.956347 0.000000 5.503096 9.172290 8.463353 1.484398 2.515409 8.174524 2.562365 2.976915 1.545693 2.542486 0.000000 2.813113 6.262994 5.745308 2.358680 1.335035 5.309037 5.174280 4.837439 4.336004 3.636164 2.915128 0.000000 1.815360 4.832049 4.523453 3.658338 2.386553 3.935686 6.548862 6.048798 5.760913 4.751215 4.357433 1.442999 0.000000 2.673339 4.273956 4.667493 4.335835 2.979329 3.727387 7.239400 6.465704 6.673035 5.103850 5.346328 2.582351 1.409779 0.000000 1.804394 2.337963 2.338996 6.190237 4.887795 1.427349 9.085139 8.535863 8.251770 7.206276 6.844351 3.945167 2.536724 2.348548 0.000000 2.675840 2.880064 3.664333 5.727112 4.370735 2.529747 8.639920 7.883941 8.006777 6.521248 6.649533 3.775527 2.372542 1.420256 1.396984 0.000000 8.904809 12.348770 11.862923 3.939875 5.284572 11.461712 1.105150 2.192711 2.186387 3.501133 3.517708 6.175243 7.548835 8.231687 10.078031 9.631250 0.000000 8.166170 11.610560 11.116276 3.286188 4.586409 10.717692 1.109614 2.184422 2.186703 2.803120 2.844560 5.451450 6.820876 7.525205 9.339609 8.913714 1.779907 0.000000 8.535593 11.422693 11.397210 3.440503 4.502366 10.744167 2.197958 1.105835 3.497845 2.165026 3.985987 5.740678 6.876368 7.150248 9.316928 8.561350 2.548073 2.520279 0.000000 7.699918 10.672691 10.548852 2.818583 3.850679 9.948079 2.182169 1.107185 2.787652 2.176682 3.362871 4.975735 6.116521 6.484242 8.541909 7.873742 2.517705 3.098037 1.784205 0.000000 6.980682 10.549794 9.874283 2.834369 3.959899 9.584148 2.176070 2.789422 1.106990 3.366920 2.172799 4.494601 5.843017 6.714873 8.269300 8.018720 2.499551 3.095306 3.805019 2.593733 0.000000 7.388217 11.194255 10.295838 3.437668 4.630056 10.137662 2.197790 3.498340 1.106045 3.957278 2.165438 4.996434 6.430603 7.467538 8.859146 8.751453 2.542856 2.521461 4.360950 3.808284 1.782244 0.000000 6.700905 9.613512 9.517617 2.126320 2.882837 8.896511 2.840200 2.179316 3.429174 1.113390 2.904661 4.020801 5.096764 5.444967 7.492812 6.824630 3.838629 2.653186 2.456725 3.091043 4.100196 4.254624 0.000000 6.378999 8.926036 9.097178 2.084542 2.424284 8.332242 3.507959 2.205970 3.921201 1.101564 3.433793 3.758995 4.606433 4.657990 6.910543 6.049639 4.363971 3.841486 2.566028 2.494258 4.134763 4.970812 1.788979 0.000000 4.867042 8.684676 7.782070 2.117487 2.692081 7.612422 3.500409 3.915240 2.171635 3.451204 1.104052 2.606745 3.992368 5.153868 6.352018 6.345387 4.332001 3.871275 4.976218 4.085783 2.423690 2.532919 3.902367 4.183843 0.000000 5.678089 9.370307 8.590559 2.132554 2.986189 8.351958 2.921439 3.507904 2.198364 2.937163 1.113553 3.261568 4.645969 5.664552 7.057094 6.922323 3.909618 2.764584 4.354416 4.145844 3.094275 2.453462 2.868582 3.893726 1.789537 0.000000 2.893732 6.734881 5.837125 2.690588 2.156009 5.643532 5.147767 5.136639 4.064053 4.120017 2.640311 1.101156 2.181158 3.518134 4.401261 4.538094 6.107473 5.392389 6.117600 5.305001 4.261868 4.509752 4.455683 4.483694 2.013063 2.898897 0.000000 3.720705 5.088218 5.720030 4.070043 2.790618 4.708650 6.865373 5.906063 6.513699 4.548351 5.300336 2.907214 2.187531 1.091002 3.383764 2.228352 7.834586 7.165262 6.476098 5.916110 6.555718 7.410261 4.909250 3.920983 5.307757 5.664673 3.977883 0.000000 3.721728 2.677291 4.123165 6.546740 5.196030 2.844588 9.428548 8.550849 8.898559 7.186562 7.578770 4.763610 3.409119 2.234286 2.180463 1.091270 10.408213 9.705745 9.143363 8.514000 8.890742 9.695005 7.476819 6.586733 7.340445 7.861191 5.588885 2.667282 0.000000 C10H13N3O2S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.19089999999989 AuxInfo=1/0/N:7,8,9,14,16,10,11,12,13,15,5,4,6,2,3,1/E:(2,3)(6,7)(14,15)/CRV:4.3,5.3,8.3,9.3,10.3,11.2,14.1,15.1/rA:29SO1O1NN2NCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s2s3;;s7;s7;s4s8;s4s9;s5;s1s12;s13;s1s6;s14s15;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8693577 0.1520279 0.1418691 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8001 NPrTT= 40277 LenC2= 6692 LenP2D= 21645. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 194 RedAO= T EigKep= 1.68D-03 NBF= 194 NBsUse= 194 1.00D-06 EigRej= -1.00D+00 NBFU= 194 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 184 184 184 184 184 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1100.05883591712 -1100.19238239661 -0.133546479491 -1100.18284405768 0.009538338930 -1096.81464221323 3.368201844456 -1096.81483503288 -0.000192819653 -1097.39083282728 -0.575997794398 -1095.95906444016 1.431768387121 -1085.57859510930 10.380469330856 -1099.43837303861 -13.859777929312 -1098.66616298756 0.772210051051 -1100.17847750382 -1.512314516254 -1100.11379585098 0.064681652839 -1100.48295072489 -0.369154873910 -1100.49596859040 -0.013017865514 -1100.51373636997 -0.017767779571 -1100.51725359792 -0.003517227947 -1100.51744732244 -0.000193724517 -1100.51749287852 -0.000045556080 -1100.51751485148 -0.000021972968 -1100.51752493231 -0.000010080829 -1100.51752822579 -0.000003293479 -1100.51752863454 -0.000000408746 -1100.51752865231 -0.000000017775 -1100.51752865506 -0.000000002744 -1100.51752865513 -0.000000000072 -1100.51752865514 -0.000000000010 -1100.51752866 26 1.096244700781e+03 -4.844686288096e+03 1.517551256929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=182739574. IVT= 134164 IEndB= 134164 NGot= 402653184 MDV= 223620951 LenX= 223620951 LenY= 223582874 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=182614141. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 18915 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 9.17D-15 1.11D-09 XBig12= 3.26D+03 5.51D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 9.17D-15 1.11D-09 XBig12= 1.33D+03 7.65D+00. 87 vectors produced by pass 2 Test12= 9.17D-15 1.11D-09 XBig12= 3.52D+00 1.81D-01. 87 vectors produced by pass 3 Test12= 9.17D-15 1.11D-09 XBig12= 3.00D-03 6.38D-03. 58 vectors produced by pass 4 Test12= 9.17D-15 1.11D-09 XBig12= 6.55D-07 7.64D-05. 12 vectors produced by pass 5 Test12= 9.17D-15 1.11D-09 XBig12= 7.75D-11 2.00D-06. 2 vectors produced by pass 6 Test12= 9.17D-15 1.11D-09 XBig12= 1.44D-14 2.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 420 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.889 2.047 149.692 6.050 -2.427 80.495 1047.250 48.837 367.271 18.133 -11.423 130.605 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1420.800S 2018-04-21T03:26:31.000+02:00 -88.13768 -18.77537 -18.77533 -14.19241 -14.07925 -14.05830 -9.97782 -9.96472 -9.96148 -9.95359 -9.95203 -9.93613 -9.92581 -9.92485 -9.92010 -9.91996 -7.73877 -5.76086 -5.75614 -5.74985 -1.08237 -0.96045 -0.92642 -0.83461 -0.80916 -0.74819 -0.72451 -0.71982 -0.69692 -0.65862 -0.61342 -0.59741 -0.57025 -0.53309 -0.51230 -0.50178 -0.47978 -0.47082 -0.44902 -0.44740 -0.44187 -0.42843 -0.42401 -0.41851 -0.41017 -0.40081 -0.38154 -0.36814 -0.36486 -0.36155 -0.33738 -0.33620 -0.32791 -0.31291 -0.31165 -0.30983 -0.25518 -0.24852 -0.24588 -0.23927 -0.23643 -0.21651 -0.18997 -0.12522 -0.07645 -0.02341 -0.01416 0.02689 0.03373 0.05972 0.06182 0.07542 0.08099 0.08715 0.09104 0.10130 0.11403 0.11840 0.12648 0.12917 0.14020 0.14358 0.14853 0.15906 0.16921 0.17762 0.17844 0.18842 0.18905 0.19732 0.20006 0.21437 0.22441 0.22964 0.25517 0.26534 0.26933 0.27341 0.27742 0.28324 0.29366 0.30357 0.30849 0.31577 0.32259 0.32657 0.34135 0.35438 0.35999 0.37310 0.38057 0.38486 0.39342 0.39795 0.41105 0.41851 0.42432 0.43404 0.44733 0.45568 0.45902 0.47240 0.47990 0.51424 0.51685 0.53462 0.54089 0.54617 0.55872 0.57339 0.59091 0.59426 0.60629 0.62437 0.64533 0.68482 0.69127 0.73042 0.74120 0.74870 0.76073 0.79429 0.81068 0.84368 0.84754 0.86748 0.88154 0.90800 0.91203 0.92760 0.95781 0.96748 0.97874 0.98871 1.00963 1.04074 1.07459 1.08070 1.08546 1.09799 1.11747 1.15019 1.17018 1.18236 1.19668 1.21834 1.31826 1.33819 1.36560 1.39282 1.42556 1.54751 1.55904 1.74977 5.07387 5.10467 5.22061 7.50706 22.30839 22.44437 22.45202 22.53866 22.55668 22.56891 22.63523 22.63607 22.66517 22.72406 31.36150 31.38885 31.54094 41.47121 41.57170 191.78559 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S O O N N N C C C C C C C C C C H H H H H H H H H H H H H 0.311787 -0.234514 -0.240847 -0.085664 0.012658 0.074137 -0.403606 -0.380566 -0.388716 -0.363684 -0.377791 -0.249505 -0.097774 -0.259914 -0.081269 -0.219087 0.229344 0.200173 0.210135 0.212563 0.214534 0.212046 0.212246 0.250006 0.223880 0.229704 0.215971 0.283305 0.290448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O N N N C C C C C C C C C C 0.311787 -0.234514 -0.240847 -0.085664 0.012658 0.074137 0.025912 0.042132 0.037864 0.098568 0.075793 -0.033534 -0.097774 0.023391 -0.081269 0.071360 0.00000 4.78137558e+00 1.34130059e-01 1.53218951e-01 3.98889261e+02 2.04682916e+00 1.49692322e+02 6.04991798e+00 -2.42699920e+00 8.04952111e+01 -9.2141 0.0016 0.0017 0.0019 2.6671 8.4560 31.5792 40.6953 54.0910 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1602 40.6152 53.8893 69.6092 98.0042 153.9364 165.2720 185.5305 196.4648 232.3108 262.1593 299.2107 330.7321 349.2621 377.7393 439.4325 447.2495 457.5063 468.3628 508.7369 561.6061 585.1182 612.3195 666.2025 691.5117 718.2439 733.9201 793.0699 824.4536 833.3047 850.2921 853.6246 857.9787 920.5161 939.1063 948.3931 984.7614 1006.8813 1047.2527 1077.9231 1090.7905 1098.9597 1122.6434 1138.7345 1154.7343 1177.2246 1221.8113 1241.6387 1253.1353 1258.9800 1269.4897 1293.9685 1321.5146 1331.2790 1344.2042 1347.1871 1352.5983 1355.7101 1375.4305 1393.6035 1458.4884 1459.6437 1466.6189 1468.2539 1475.1361 1477.6891 1520.5806 1541.2135 2926.9526 2931.1436 2975.6765 2993.3947 2994.4577 3046.2307 3048.9613 3055.3167 3058.5590 3063.8438 3086.3446 3193.9042 3211.8673 4.3646 4.3297 6.0171 5.0842 10.2954 5.8110 4.9645 5.5068 2.3295 3.0961 4.9550 3.4245 3.6132 1.9130 8.7546 3.1817 3.6510 8.2509 4.5118 4.3320 2.3021 3.6776 8.9270 11.1041 5.0214 6.5459 6.5868 1.5292 1.3098 3.6395 1.3861 2.8508 1.5369 2.3526 1.3848 1.3152 2.6457 2.0451 2.0550 3.4831 1.4518 2.0324 2.3133 2.3321 1.3505 2.2306 1.7205 2.4352 2.6484 1.3939 1.2785 1.4238 10.5359 1.2936 1.4011 1.7180 1.5517 2.0030 1.5664 2.5481 1.0897 1.1059 1.0864 1.1023 4.8491 1.1551 4.8111 5.6728 1.0690 1.0701 1.0651 1.0615 1.0610 1.0917 1.0956 1.0997 1.0902 1.1023 1.0922 1.0908 1.1006 0.0025 0.0042 0.0103 0.0145 0.0583 0.0811 0.0799 0.1117 0.0530 0.0984 0.2006 0.1806 0.2329 0.1375 0.7360 0.3620 0.4303 1.0175 0.5831 0.6606 0.4278 0.7418 1.9720 2.9036 1.4147 1.9896 2.0904 0.5667 0.5245 1.4890 0.5905 1.2239 0.6666 1.1745 0.7195 0.6970 1.5116 1.2216 1.3279 2.3845 1.0177 1.4462 1.7177 1.7818 1.0610 1.8213 1.5133 2.2119 2.4503 1.3018 1.2140 1.4046 10.8409 1.3508 1.4916 1.8371 1.6726 2.1690 1.7459 2.9157 1.3657 1.3882 1.3768 1.4000 6.2169 1.4860 6.5542 7.9391 5.3961 5.4168 5.5566 5.6042 5.6056 5.9688 6.0009 6.0481 6.0091 6.0964 6.1299 6.5562 6.6894 1.0554 0.6701 1.9237 0.6814 0.1659 2.9872 2.6472 1.0022 2.5491 14.5588 0.3622 4.7711 9.3975 14.5389 0.3092 1.0959 4.4594 1.2016 11.9697 5.5931 24.3797 5.8728 5.1041 17.1642 4.9730 1.7247 0.2601 0.4132 45.5172 15.6889 51.1190 20.2865 46.2707 6.6227 0.8481 6.5944 106.9812 13.4600 2.0015 178.4024 2.4272 20.0441 25.3034 51.0163 24.6732 172.4961 8.5250 402.3136 491.4482 15.4130 33.5661 19.3287 171.2766 4.4457 2.3301 56.8601 117.8514 51.8042 0.8169 90.5751 9.2338 94.9447 32.2458 16.2489 231.0856 7.9389 117.0722 262.0663 21.0534 110.5588 41.2203 28.5447 33.1955 23.3970 65.5350 37.0404 23.3006 70.3335 14.1615 0.5339 1.0703 16 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.01 -0.03 -0.01 -0.01 0.13 0.00 -0.01 0.17 0.00 0.01 -0.12 0.00 0.02 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